REMARK  Name = BDB050598
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.220  -1.012   1.132  0.00  0.00    +0.016 C 
ATOM      2  C   LIG    1       -0.963  -0.732   0.563  0.00  0.00    -0.016 C 
ATOM      3  C   LIG    1       -2.263  -1.222   1.033  0.00  0.00    -0.010 A 
ATOM      4  C   LIG    1       -3.216  -0.683   0.145  0.00  0.00    -0.011 A 
ATOM      5  C   LIG    1       -4.565  -0.955   0.309  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1       -4.938  -1.772   1.374  0.00  0.00    +0.124 A 
ATOM      7  C   LIG    1       -3.995  -2.309   2.259  0.00  0.00    +0.039 A 
ATOM      8  F   LIG    1       -6.236  -2.053   1.557  0.00  0.00    -0.205 F 
ATOM      9  C   LIG    1       -2.534   0.134  -0.872  0.00  0.00    -0.028 C 
ATOM     10  C   LIG    1       -2.636  -2.034   2.093  0.00  0.00    +0.012 A 
ATOM     11  C   LIG    1       -1.213   0.084  -0.615  0.00  0.00    +0.013 C 
ENDROOT
BRANCH   1  15
ATOM     12  C   LIG    1        3.984   0.428  -0.234  0.00  0.00    +0.088 A 
ATOM     13  C   LIG    1        3.079   1.321   0.346  0.00  0.00    +0.027 A 
ATOM     14  C   LIG    1        1.845   0.848   0.798  0.00  0.00    +0.010 A 
ATOM     15  C   LIG    1        1.512  -0.506   0.659  0.00  0.00    -0.024 A 
ATOM     16  C   LIG    1        2.425  -1.388   0.067  0.00  0.00    +0.010 A 
ATOM     17  C   LIG    1        3.660  -0.922  -0.388  0.00  0.00    +0.027 A 
BRANCH  12  19
ATOM     18  C   LIG    1        6.596   0.903   0.600  0.00  0.00    +0.200 C 
ATOM     19  S   LIG    1        5.548   1.030  -0.825  0.00  0.00    -0.006 S 
ATOM     20  O   LIG    1        6.030   0.093  -1.823  0.00  0.00    -0.170 OA
ATOM     21  O   LIG    1        5.384   2.436  -1.143  0.00  0.00    -0.170 OA
ENDBRANCH  12  19
ENDBRANCH   1  15
BRANCH   9  22
ATOM     22  C   LIG    1       -3.223   0.839  -1.989  0.00  0.00    +0.156 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -3.959   2.077  -1.522  0.00  0.00    +0.309 C 
ATOM     24  O   LIG    1       -3.899   2.634  -0.439  0.00  0.00    -0.251 OA
BRANCH  23  25
ATOM     25  O   LIG    1       -4.747   2.584  -2.495  0.00  0.00    -0.480 OA
ATOM     26  H   LIG    1       -5.147   3.378  -2.082  0.00  0.00    +0.295 HD
ENDBRANCH  23  25
ENDBRANCH  22  23
ENDBRANCH   9  22
TORSDOF 5